Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0381,-1.4471,.3496;-1.6739,-.6603,.8165;-2.99,-1.3065,.3359;-.3821,.6812,-1.5772;3.0943,1.0925,-.2097;-.4153,-1.3312,-2.3286;-.9057,.758,1.4808;-.6694,1.1732,.6345;1.5164,-.4607,2.0275;1.9209,-.1951,1.1712;-.0617,.3525,1.7748;1.2593,-1.3799,1.9013;2.4875,.3684,-.3953;1.6693,.8003,-.7208;.0786,1.43,-1.1273;.0011,2.1862,-1.7173;-1.1523,-.744,-2.1261;-1.5002,-1.0642,-1.2624; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.4111536966 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.351e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0381,-1.4471,.3496;-1.6739,-.6603,.8165;-2.99,-1.3065,.3359;-.3821,.6812,-1.5772;3.0943,1.0925,-.2097;-.4153,-1.3312,-2.3286;-.9057,.758,1.4808;-.6694,1.1732,.6345;1.5164,-.4607,2.0275;1.9209,-.1951,1.1712;-.0617,.3525,1.7748;1.2593,-1.3799,1.9013;2.4875,.3684,-.3953;1.6693,.8003,-.7208;.0786,1.43,-1.1273;.0011,2.1862,-1.7173;-1.1523,-.744,-2.1261;-1.5002,-1.0642,-1.2624; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1300 GEPOL Volume 706.3068 GEPOL Surface-area 581.4446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71768511 293.41115370 -751.12883881 -1215.13492633 464.00608752 -0.05420861 -912.58281606 454.86513095 2.00627121 30.000007098572 30.000007098572 60.000014197145 -30.068552922827 -2.678308413108 -32.746861335935 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2721 -530.0916 -530.0583 -530.0217 -529.9986 -529.8450 -30.4886 -30.1812 -30.0952 -29.8296 -29.7480 -29.4456 -16.2302 -15.9288 -15.8094 -15.7985 -15.7377 -15.5690 -13.2449 -12.6843 -12.3529 -12.2905 -11.9408 -11.5013 -10.1847 -10.0286 -9.9567 -9.9490 -9.8881 -9.7643 3.1313 4.4246 4.5664 5.1550 5.3898 6.5277 8.0738 8.2467 8.6923 9.1332 9.5062 9.8364 22.4495 22.9739 23.5900 23.7227 24.1532 24.6812 25.0152 25.3713 25.7819 25.9482 26.5489 27.2076 27.6519 27.7784 28.3101 29.0253 29.1620 29.7968 31.1595 31.3850 31.6528 32.1515 32.7087 32.9407 33.5329 34.2428 34.9535 35.5909 38.3091 39.2729 45.7460 48.1063 48.1997 48.2546 48.3604 48.4017 48.5676 48.6216 48.7041 48.7479 48.7995 48.8639 49.1303 49.1907 49.2677 49.4284 49.5553 50.3948 51.5992 53.1757 53.4995 53.8769 54.4634 54.9460 68.2044 68.5828 68.8343 68.8876 69.7153 70.1629 73.9017 74.2420 74.4732 74.8057 74.9252 75.2095 686.0549 690.8309 692.1801 694.6874 694.8783 696.1826 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916995 0.454991 0.458551 0.468455 0.459435 0.460009 -0.938612 0.448140 -0.916487 0.456041 0.449387 0.456683 -0.914405 0.462127 -0.901554 0.468869 -0.914129 0.459494 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9170 0.5450 0.5414 0.5315 0.5406 0.5400 8.9386 0.5519 8.9165 0.5440 0.5506 0.5433 8.9144 0.5379 8.9016 0.5311 8.9141 0.5405 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9170 0.4550 0.4586 0.4685 0.4594 0.4600 -0.9386 0.4481 -0.9165 0.4560 0.4494 0.4567 -0.9144 0.4621 -0.9016 0.4689 -0.9141 0.4595 1.6217 0.8222 0.7739 0.8049 0.7733 0.7727 1.6033 0.8181 1.6208 0.8195 0.8248 0.7758 1.6257 0.8107 1.6792 0.7657 1.6288 0.8160 1.6217 0.8222 0.7739 0.8049 0.7733 0.7727 1.6033 0.8181 1.6208 0.8195 0.8248 0.7758 1.6257 0.8107 1.6792 0.7657 1.6288 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6533 0.7755 0.1617 0.1679 0.6327 0.1698 0.7748 0.7738 0.7126 0.6769 0.1048 0.6631 0.1504 0.7766 0.1558 0.6667 0.1416 0.7632 0.6546 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 14 8 9 8 10 8 11 9 12 12 13 13 14 14 15 16 17 -0.005742929 -457.675919332577 0.23262 0.05143 0.28406 0.44924 0.04571 0.49494 -1.33180 -0.20246 -1.53425 1.63694 4.16078 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0409,-1.4466,.3477;-1.6738,-.6615,.816;-2.9919,-1.3021,.3361;-.3806,.6797,-1.5765;3.0894,1.0968,-.2065;-.4204,-1.3326,-2.3295;-.9049,.7557,1.4788;-.6675,1.174,.6345;1.516,-.4601,2.0279;1.9218,-.1935,1.1729;-.0617,.3495,1.7721;1.2672,-1.3808,1.9004;2.4887,.369,-.3929;1.6691,.7976,-.7194;.0785,1.4304,-1.1277;.0022,2.1848,-1.7199;-1.1523,-.7423,-2.1247;-1.5,-1.0649,-1.2615; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.4782410719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.342e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0409,-1.4466,.3477;-1.6738,-.6615,.816;-2.9919,-1.3021,.3361;-.3806,.6797,-1.5765;3.0894,1.0968,-.2065;-.4204,-1.3326,-2.3295;-.9049,.7557,1.4788;-.6675,1.174,.6345;1.516,-.4601,2.0279;1.9218,-.1935,1.1729;-.0617,.3495,1.7721;1.2672,-1.3808,1.9004;2.4887,.369,-.3929;1.6691,.7976,-.7194;.0785,1.4304,-1.1277;.0022,2.1848,-1.7199;-1.1523,-.7423,-2.1247;-1.5,-1.0649,-1.2615; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1299 GEPOL Volume 706.0765 GEPOL Surface-area 581.1837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71771372 293.47824107 -751.19595479 -1215.26596872 464.07001393 -0.05412847 -912.59299247 454.87527875 2.00624882 30.000007826367 30.000007826367 60.000015652735 -30.069813279475 -2.678453428521 -32.748266707995 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2674 -530.0894 -530.0587 -530.0231 -529.9994 -529.8441 -30.4926 -30.1905 -30.0981 -29.8356 -29.7554 -29.4501 -16.2320 -15.9295 -15.8087 -15.7959 -15.7346 -15.5729 -13.2540 -12.6925 -12.3606 -12.2923 -11.9484 -11.5027 -10.1827 -10.0298 -9.9590 -9.9510 -9.8897 -9.7652 3.1366 4.4281 4.5729 5.1647 5.3948 6.5331 8.0814 8.2553 8.6951 9.1356 9.5204 9.8429 22.4442 22.9636 23.5821 23.7122 24.1494 24.6784 25.0198 25.3774 25.7826 25.9494 26.5569 27.2326 27.6588 27.7954 28.3202 29.0297 29.1816 29.7987 31.1756 31.3886 31.6630 32.1643 32.7207 32.9533 33.5365 34.2456 34.9559 35.6053 38.3034 39.2741 45.7556 48.1020 48.1956 48.2460 48.3532 48.4009 48.5660 48.6144 48.7033 48.7449 48.7959 48.8599 49.1289 49.1892 49.2627 49.4202 49.5503 50.3948 51.6073 53.1761 53.5003 53.8689 54.4623 54.9449 68.2250 68.6080 68.8799 68.8918 69.7438 70.1862 73.9346 74.2560 74.5038 74.8233 74.9410 75.2290 686.0653 690.8427 692.1904 694.6972 694.8932 696.1959 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916993 0.455102 0.458532 0.468563 0.459412 0.459945 -0.938764 0.448163 -0.916451 0.456097 0.449584 0.456664 -0.914201 0.462007 -0.901833 0.468773 -0.914208 0.459606 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9170 0.5449 0.5415 0.5314 0.5406 0.5401 8.9388 0.5518 8.9165 0.5439 0.5504 0.5433 8.9142 0.5380 8.9018 0.5312 8.9142 0.5404 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9170 0.4551 0.4585 0.4686 0.4594 0.4599 -0.9388 0.4482 -0.9165 0.4561 0.4496 0.4567 -0.9142 0.4620 -0.9018 0.4688 -0.9142 0.4596 1.6218 0.8221 0.7739 0.8048 0.7732 0.7726 1.6032 0.8181 1.6209 0.8194 0.8247 0.7758 1.6261 0.8109 1.6788 0.7658 1.6289 0.8158 1.6218 0.8221 0.7739 0.8048 0.7732 0.7726 1.6032 0.8181 1.6209 0.8194 0.8247 0.7758 1.6261 0.8109 1.6788 0.7658 1.6289 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6531 0.7755 0.1620 0.1680 0.6324 0.1700 0.7748 0.7739 0.7126 0.6766 0.1048 0.6630 0.1506 0.7767 0.1558 0.6670 0.1415 0.7633 0.6542 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 14 8 9 8 10 8 11 9 12 12 13 13 14 14 15 16 17 -0.005744354 -457.675928435453 0.23618 0.05180 0.28798 0.44512 0.04457 0.48969 -1.33143 -0.20122 -1.53265 1.63454 4.15468 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0409,-1.4466,.3477;-1.6738,-.6615,.816;-2.9919,-1.3021,.3361;-.3806,.6797,-1.5765;3.0894,1.0968,-.2065;-.4204,-1.3326,-2.3295;-.9049,.7557,1.4788;-.6675,1.174,.6345;1.516,-.4601,2.0279;1.9218,-.1935,1.1729;-.0617,.3495,1.7721;1.2672,-1.3808,1.9004;2.4887,.369,-.3929;1.6691,.7976,-.7194;.0785,1.4304,-1.1277;.0022,2.1848,-1.7199;-1.1523,-.7423,-2.1247;-1.5,-1.0649,-1.2615; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.4782410719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.342e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0409,-1.4466,.3477;-1.6738,-.6615,.816;-2.9919,-1.3021,.3361;-.3806,.6797,-1.5765;3.0894,1.0968,-.2065;-.4204,-1.3326,-2.3295;-.9049,.7557,1.4788;-.6675,1.174,.6345;1.516,-.4601,2.0279;1.9218,-.1935,1.1729;-.0617,.3495,1.7721;1.2672,-1.3808,1.9004;2.4887,.369,-.3929;1.6691,.7976,-.7194;.0785,1.4304,-1.1277;.0022,2.1848,-1.7199;-1.1523,-.7423,-2.1247;-1.5,-1.0649,-1.2615; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1299 GEPOL Volume 706.0765 GEPOL Surface-area 581.1837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71768309 293.47824107 -751.19592416 -1215.26420618 464.06828202 -0.05412862 -912.59102120 454.87333811 2.00625305 30.000007825360 30.000007825360 60.000015650720 -30.069757434299 -2.678451455595 -32.748208889894 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2677 -530.0847 -530.0556 -530.0220 -529.9953 -529.8407 -30.4916 -30.1889 -30.0973 -29.8342 -29.7538 -29.4488 -16.2315 -15.9282 -15.8074 -15.7952 -15.7335 -15.5719 -13.2531 -12.6916 -12.3595 -12.2915 -11.9474 -11.5019 -10.1824 -10.0281 -9.9577 -9.9502 -9.8884 -9.7639 3.1371 4.4288 4.5734 5.1655 5.3955 6.5337 8.0820 8.2559 8.6959 9.1364 9.5209 9.8436 22.4447 22.9641 23.5828 23.7129 24.1499 24.6791 25.0206 25.3783 25.7834 25.9502 26.5578 27.2336 27.6594 27.7960 28.3209 29.0303 29.1823 29.7992 31.1769 31.3895 31.6640 32.1655 32.7215 32.9539 33.5377 34.2466 34.9566 35.6061 38.3043 39.2748 45.7566 48.1030 48.1964 48.2471 48.3542 48.4014 48.5669 48.6153 48.7038 48.7459 48.7968 48.8609 49.1298 49.1901 49.2637 49.4213 49.5511 50.3957 51.6082 53.1770 53.5009 53.8696 54.4631 54.9457 68.2259 68.6091 68.8811 68.8927 69.7446 70.1867 73.9353 74.2569 74.5048 74.8240 74.9420 75.2297 686.0675 690.8456 692.1922 694.6991 694.8963 696.1981 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916987 0.455094 0.458524 0.468554 0.459397 0.459942 -0.938717 0.448143 -0.916404 0.456079 0.449567 0.456642 -0.914163 0.461992 -0.901853 0.468770 -0.914151 0.459571 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9170 0.5449 0.5415 0.5314 0.5406 0.5401 8.9387 0.5519 8.9164 0.5439 0.5504 0.5434 8.9142 0.5380 8.9019 0.5312 8.9142 0.5404 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9170 0.4551 0.4585 0.4686 0.4594 0.4599 -0.9387 0.4481 -0.9164 0.4561 0.4496 0.4566 -0.9142 0.4620 -0.9019 0.4688 -0.9142 0.4596 1.6218 0.8221 0.7739 0.8048 0.7732 0.7726 1.6032 0.8181 1.6210 0.8194 0.8247 0.7758 1.6262 0.8109 1.6788 0.7658 1.6289 0.8159 1.6218 0.8221 0.7739 0.8048 0.7732 0.7726 1.6032 0.8181 1.6210 0.8194 0.8247 0.7758 1.6262 0.8109 1.6788 0.7658 1.6289 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6530 0.7755 0.1620 0.1680 0.6323 0.1700 0.7748 0.7739 0.7126 0.6766 0.1048 0.6630 0.1506 0.7767 0.1559 0.6670 0.1415 0.7633 0.6542 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 14 8 9 8 10 8 11 9 12 12 13 13 14 14 15 16 17 -0.005744354 -457.675897804298 0.23618 0.05193 0.28811 0.44512 0.04448 0.48960 -1.33143 -0.20125 -1.53268 1.63457 4.15475